UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(2-ethoxy-6-pentadecyl-phenyl)methylsulfanyl]-1H-benzimidazole 2-[(2-ethoxy-6-pentadecyl-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1470 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1470 0.23 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.55 19.95 -8.6 1 3 0 38 494.789 19 ↓

Analogs

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Popular Name: 2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pentadecyl-phenol 2-[(5-methoxy-1H-benzimidazol-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1000 0.24 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1000 0.24 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.46 16.16 -9.94 2 4 0 58 496.761 18 ↓

Analogs

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Popular Name: 2-[(2-methoxy-6-pentadecyl-phenyl)methylsulfanyl]-5-nitro-1H-benzimidazole 2-[(2-methoxy-6-pentadecyl-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2270 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2270 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.45 19.73 -10.1 1 6 0 84 525.759 19 ↓

Analogs

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Popular Name: 2-[(2-ethoxy-6-pentadecyl-phenyl)methylsulfanyl]-5-methoxy-1H-benzimidazole 2-[(2-ethoxy-6-pentadecyl-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 6250 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 6250 0.20 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.56 19.24 -10.22 1 4 0 47 524.815 20 ↓

Analogs

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Popular Name: 2-[(2-methoxy-6-pentadecyl-phenyl)methylsulfanyl]-5-methyl-1H-benzimidazole 2-[(2-methoxy-6-pentadecyl-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2630 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2630 0.22 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.56 19.69 -8.73 1 3 0 38 494.789 18 ↓

Analogs

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Popular Name: 4,5,6,7-tetrabromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole 4,5,6,7-tetrabromo-2-[(4-nitroph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK21-3-E Casein Kinase II Alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 3480 0.32 Binding ≤ 10μM
CSK22-2-E Casein Kinase II Alpha (prime) (cluster #2 Of 2), Eukaryotic Eukaryotes 3480 0.32 Binding ≤ 10μM
CSK2B-2-E Casein Kinase II Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 3480 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 3480 0.32 Binding ≤ 10μM
CSK22_HUMAN P19784 Casein Kinase II Alpha (prime), Human 3480 0.32 Binding ≤ 10μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 3480 0.32 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.90 11.22 -9 1 5 0 75 600.912 4 ↓

Analogs

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Popular Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(1R)-1-methylpropyl]benzamide 4-(1H-benzimidazol-2-ylsulfanylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 9.19 -12.77 2 4 0 58 339.464 6 ↓

Analogs

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Popular Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(1S)-1-methylpropyl]benzamide 4-(1H-benzimidazol-2-ylsulfanylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 9.19 -12.77 2 4 0 58 339.464 6 ↓

Analogs

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Popular Name: (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-methyl-2-phenyl-ethanamine (2R)-2-(1H-benzimidazol-2-ylsulf…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 8.24 -36.38 3 3 1 45 284.408 5 ↓
Hi High (pH 8-9.5) 3.71 6.89 -6.69 2 3 0 41 283.4 5 ↓

Analogs

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Popular Name: (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-methyl-2-phenyl-ethanamine (2S)-2-(1H-benzimidazol-2-ylsulf…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 8.15 -36.36 3 3 1 45 284.408 5 ↓
Hi High (pH 8-9.5) 3.71 6.85 -6.84 2 3 0 41 283.4 5 ↓

Analogs

23307213
23307213

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.52 11.5 -9.88 0 5 0 53 370.474 9 ↓

Analogs

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Popular Name: 2-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-1H-benzimidazole 2-[(3-fluoro-4-methoxy-phenyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 7.71 -10.11 1 3 0 38 288.347 4 ↓

Analogs

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Popular Name: 1-[4-ethoxy-3-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]phenyl]ethanone 1-[4-ethoxy-3-[(1-methylbenzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.27 10.72 -15.35 0 4 0 44 340.448 6 ↓

Analogs

36623887
36623887
36684286
36684286

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Popular Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-diethylaminoethyl)benzamide 4-(1H-benzimidazol-2-ylsulfanylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.92 10.25 -49.11 3 5 1 62 383.541 9 ↓

Analogs

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Popular Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-butanoyl-benzohydrazide 4-(1H-benzimidazol-2-ylsulfanylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 7.6 -15.71 3 6 0 87 368.462 7 ↓

Analogs

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Popular Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(3,3-dimethylbutanoyl)benzohydrazide 4-(1H-benzimidazol-2-ylsulfanylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.19 8.71 -14.56 3 6 0 87 396.516 7 ↓

Analogs

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Popular Name: 3-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 3-bromo-2-[(6-methoxy-1H-benzimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.17 6.09 -8.45 3 4 0 64 364.268 4 ↓

Analogs

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Popular Name: 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-chloro-aniline 5-(1H-benzimidazol-2-ylsulfanylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 6.75 -7.49 3 3 0 55 289.791 3 ↓

Analogs

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Popular Name: 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethoxy-aniline 3-(1H-benzimidazol-2-ylsulfanylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 6.46 -9.61 3 4 0 64 299.399 5 ↓

Analogs

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Popular Name: 2-[(2-chloro-4-fluoro-phenyl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(2-chloro-4-fluoro-phenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.33 7.04 -17.04 2 5 0 78 413.927 6 ↓

Analogs

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Popular Name: 2-[(3-fluorophenyl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(3-fluorophenyl)methylsulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.70 6.59 -17.24 2 5 0 78 379.482 6 ↓

Analogs

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Popular Name: 2-[(5-acetyl-2-methoxy-phenyl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(5-acetyl-2-methoxy-phenyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 6.42 -21.96 2 7 0 104 433.555 8 ↓

Analogs

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Popular Name: 2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[[3-(dimethylsulfamoyl)phenyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 4.49 -23.07 2 8 0 115 468.626 8 ↓

Analogs

6979162
6979162

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Popular Name: 2-[(4-cyanophenyl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(4-cyanophenyl)methylsulfanyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 6.92 -19.1 2 6 0 102 386.502 6 ↓

Analogs

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Popular Name: 2-[(4-nitrophenyl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(4-nitrophenyl)methylsulfanyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 7.19 -19.84 2 8 0 124 406.489 7 ↓

Analogs

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Popular Name: 2-[(3-chlorophenyl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(3-chlorophenyl)methylsulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.21 7.03 -16.71 2 5 0 78 395.937 6 ↓

Analogs

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Popular Name: 2-[(4-fluorophenyl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(4-fluorophenyl)methylsulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.72 6.59 -15.32 2 5 0 78 379.482 6 ↓

Analogs

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Popular Name: 2-[(2-ethoxyphenyl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(2-ethoxyphenyl)methylsulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.94 6.85 -18.36 2 6 0 87 405.545 8 ↓

Analogs

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Popular Name: 5,6-difluoro-2-[(2-methyl-3-nitro-phenyl)methylsulfanyl]-1H-benzimidazole 5,6-difluoro-2-[(2-methyl-3-nitr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.49 9.63 -10.78 1 5 0 75 335.335 4 ↓

Analogs

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Popular Name: 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-ethyl-N-[2-(ethylamino)-2-oxo-ethyl]benzamide 2-(1H-benzimidazol-2-ylsulfanylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 8.76 -18.6 2 6 0 78 396.516 8 ↓

Analogs

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Popular Name: 4-methoxy-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 4-methoxy-3-[(5-methyl-1H-benzim…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 6.2 -9.52 3 4 0 64 299.399 4 ↓
Lo Low (pH 4.5-6) 3.43 6.58 -25.77 4 4 1 65 300.407 4 ↓

Analogs

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Popular Name: 2-methoxy-5-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 2-methoxy-5-[(5-methyl-1H-benzim…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.84 6.26 -8.41 3 4 0 64 299.399 4 ↓
Lo Low (pH 4.5-6) 3.84 6.64 -28.67 4 4 1 65 300.407 4 ↓

Analogs

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Popular Name: 4-fluoro-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 4-fluoro-2-[(5-methyl-1H-benzimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.94 7.02 -8.01 3 3 0 55 287.363 3 ↓
Lo Low (pH 4.5-6) 3.94 7.4 -29.72 4 3 1 56 288.371 3 ↓

Analogs

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Popular Name: 3-bromo-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 3-bromo-2-[(5-methyl-1H-benzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.56 7.47 -8.09 3 3 0 55 348.269 3 ↓
Lo Low (pH 4.5-6) 4.56 7.86 -26.27 4 3 1 56 349.277 3 ↓

Analogs

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Popular Name: 2-chloro-5-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 2-chloro-5-[(5-methyl-1H-benzimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.46 7.42 -7.24 3 3 0 55 303.818 3 ↓
Lo Low (pH 4.5-6) 4.46 7.8 -29.39 4 3 1 56 304.826 3 ↓

Analogs

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Popular Name: 4-chloro-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 4-chloro-3-[(5-methyl-1H-benzimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 7.27 -8.46 3 3 0 55 303.818 3 ↓
Lo Low (pH 4.5-6) 4.05 7.65 -26.25 4 3 1 56 304.826 3 ↓

Analogs

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Popular Name: 3-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 3-[(5-methyl-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 6.84 -7.67 3 3 0 55 269.373 3 ↓
Lo Low (pH 4.5-6) 3.42 7.22 -26.8 4 3 1 56 270.381 3 ↓

Analogs

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Popular Name: 2-amino-4-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]phenol 2-amino-4-[(5-methyl-1H-benzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.56 4.11 -8.82 4 4 0 75 285.372 3 ↓
Lo Low (pH 4.5-6) 3.56 4.49 -29.38 5 4 1 76 286.38 3 ↓

Analogs

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Popular Name: 4-amino-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]phenol 4-amino-2-[(5-methyl-1H-benzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.36 4.05 -9.38 4 4 0 75 285.372 3 ↓
Lo Low (pH 4.5-6) 3.36 4.43 -27.54 5 4 1 76 286.38 3 ↓

Analogs

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Popular Name: 2-methyl-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 2-methyl-3-[(5-methyl-1H-benzimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.20 7.49 -7.71 3 3 0 55 283.4 3 ↓
Lo Low (pH 4.5-6) 4.20 7.87 -26.89 4 3 1 56 284.408 3 ↓

Analogs

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Popular Name: 3-bromo-4-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 3-bromo-4-[(5-methyl-1H-benzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.18 7.37 -8.45 3 3 0 55 348.269 3 ↓
Lo Low (pH 4.5-6) 4.18 7.75 -25.89 4 3 1 56 349.277 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 5-chloro-2-[(5-methyl-1H-benzimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.46 7.47 -7.01 3 3 0 55 303.818 3 ↓
Lo Low (pH 4.5-6) 4.46 7.85 -29.9 4 3 1 56 304.826 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline 4-[(1S)-1-[(5-methyl-1H-benzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 7.61 -7.27 3 3 0 55 283.4 3 ↓
Lo Low (pH 4.5-6) 3.81 7.74 -24.58 4 3 1 56 284.408 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline 4-[(1R)-1-[(5-methyl-1H-benzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 7.61 -7.29 3 3 0 55 283.4 3 ↓
Lo Low (pH 4.5-6) 3.81 7.66 -25.35 4 3 1 56 284.408 3 ↓

Analogs

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Popular Name: 3-[(1S)-1-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline 3-[(1S)-1-[(5-methyl-1H-benzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 7.6 -7.27 3 3 0 55 283.4 3 ↓
Lo Low (pH 4.5-6) 3.78 7.74 -24.78 4 3 1 56 284.408 3 ↓

Analogs

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Popular Name: 3-[(1R)-1-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline 3-[(1R)-1-[(5-methyl-1H-benzimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 7.6 -7.28 3 3 0 55 283.4 3 ↓
Lo Low (pH 4.5-6) 3.78 7.65 -25.67 4 3 1 56 284.408 3 ↓

Analogs

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Popular Name: 3-chloro-4-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]aniline 3-chloro-4-[(5-methyl-1H-benzimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 7.28 -8.57 3 3 0 55 303.818 3 ↓
Lo Low (pH 4.5-6) 4.05 7.66 -25.9 4 3 1 56 304.826 3 ↓

Analogs

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Popular Name: (3S)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-3-phenyl-propanenitrile (3S)-3-[(5-methyl-1H-benzimidazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 9.97 -11.47 1 3 0 52 293.395 4 ↓

Analogs

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Popular Name: (3R)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-3-phenyl-propanenitrile (3R)-3-[(5-methyl-1H-benzimidazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 9.97 -11.44 1 3 0 52 293.395 4 ↓

Analogs

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Popular Name: 2-[(5-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzamidine 2-[(5-methyl-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 6.48 -34.11 5 4 1 80 297.407 4 ↓
Lo Low (pH 4.5-6) 2.70 6.86 -82.16 6 4 2 82 298.415 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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